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August 16, 2026The Journal of Chemical Physics

Hydrogen-bonded molecular trimers: Vibration-tunneling states and low-frequency spectra from rigorous high-dimensional quantum calculations

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Authors

ZBZlatko BačićISIrén SimkóPFPéter Felker

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Overview

Methodological review demonstrates rigorous high-dimensional quantum calculations of vibration-tunneling states in molecular trimers, highlighting precise quantification of three-body interactions.

Key Points

  • Review recent computational advances enabling rigorous high-dimensional quantum bound-state calculations for hydrogen-bonded molecular trimers to accurately quantify three-body nonadditive interactions.
  • Application of full-dimensional (12D) fully coupled quantum bound-state calculation methodologies to trimers of diatomic molecules and water trimers.
  • Simulation of intra- and intermolecular vibrational states, vibration-rotation states, and tunneling splittings using high-level many-body potential energy surfaces.
  • Comparison of simulated low-frequency absorption spectra of rigid-monomer water trimers with experimental far-infrared spectra in helium nanodroplets.
  • Achieved the first rigorous 12D quantum calculations of coupled intra- and intermolecular vibrational states for diatomic trimers, such as (HF)3 and (HCl)3, and extended the framework to vibration-rotation states.
  • Accomplished rigorous 12D quantum calculations of intermolecular vibrational states and complex tunneling splittings for (H2O)3 and (D2O)3.
  • Enabled direct spectral comparison between simulated low-frequency absorption spectra and high-resolution experimental far-infrared measurements.

Cite This Study

Bačić et al. (2026) studied this question.

synapsesocial.com/papers/6a817a33f2fb91fc834adf09https://doi.org/10.1063/5.0346142
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